tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate

C18H28FNO2 — CID 143552626

IUPACtert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate
SMILESC=C/C(=C\C=C(/C)F)CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28FNO2/c1-6-15(8-7-14(2)19)9-10-16-11-12-20(13-16)17(21)22-18(3,4)5/h6-8,16H,1,9-13H2,2-5H3/b14-7+,15-8+
InChIKeyXJYNSXKOYWYTDF-IROCBMIISA-N
MW309.43 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate (PubChem CID 143552626) has the molecular formula C18H28FNO2 and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate
PubChem CID143552626
Molecular FormulaC18H28FNO2
Molecular Weight309.43 g/mol
Exact Mass309.21
IUPAC Nametert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate
SMILESC=C/C(=C\C=C(/C)F)CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28FNO2/c1-6-15(8-7-14(2)19)9-10-16-11-12-20(13-16)17(21)22-18(3,4)5/h6-8,16H,1,9-13H2,2-5H3/b14-7+,15-8+
InChIKeyXJYNSXKOYWYTDF-IROCBMIISA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate (CID 143552626) is tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate is C=C/C(=C\C=C(/C)F)CCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate?
The InChIKey is XJYNSXKOYWYTDF-IROCBMIISA-N. The full InChI is InChI=1S/C18H28FNO2/c1-6-15(8-7-14(2)19)9-10-16-11-12-20(13-16)17(21)22-18(3,4)5/h6-8,16H,1,9-13H2,2-5H3/b14-7+,15-8+.
What are the key properties of tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3Z,5E)-3-ethenyl-6-fluorohepta-3,5-dienyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143552626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).